Te4Mo2WS2

高熵材料 HEA

MP-ID: mp-1025657 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te4Mo2WS2

MP-ID

mp-1025657

Elements

Sites

Density

4.9156

g/cm³

Volume

321.00

Å³

Cell a

3.4171

Cell b

3.4171

Cell c

31.7443

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
2.78	31.7443	100.0	(0,0,0,1)
5.57	15.8722	7.5	(0,0,0,2)
11.15	7.9361	6.1	(0,0,0,4)
30.20	2.9593	1.6	(1,0,-1,0)
30.33	2.9465	1.3	(1,0,-1,1)
34.73	2.5827	3.7	(1,0,-1,6)
36.25	2.4783	1.5	(1,-1,0,7)
36.25	2.4783	3.1	(1,0,-1,7)
41.73	2.1646	1.9	(1,0,-1,10)
43.82	2.0661	1.9	(1,0,-1,11)
53.64	1.7085	1.2	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.42477

eV/atom

Energy/atom

-25.00796

eV/atom

Energy above Hull

0.0747

eV/atom

Uncorrected Energy

-6.5480

eV/atom

Volume/atom

35.67

Å³

c/a Ratio

9.2899

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

5.6179

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.572%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1932

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.754

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacgkfi aaadastd aaaduxhj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025657

Reference Citation

The crystal structure and related material properties of Te4Mo2WS2 were obtained from the Materials Project database (MP-ID: mp-1025657, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Te4Mo2WS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41708079
_cell_length_b   3.41708079
_cell_length_c   31.74429100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001531
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te4Mo2WS2
_chemical_formula_sum   'Te4 Mo2 W1 S2'
_cell_volume   321.00122552
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Te  Te0  1  0.00000000  0.00000000  0.40584200  1.0
  Te  Te1  1  0.33333300  0.66666700  0.05682200  1.0
  Te  Te2  1  0.33333300  0.66666700  0.17440200  1.0
  Te  Te3  1  0.00000000  0.00000000  0.28829100  1.0
  Mo  Mo4  1  0.00000000  0.00000000  0.11555700  1.0
  Mo  Mo5  1  0.33333300  0.66666700  0.34702300  1.0
  W  W6  1  0.00000000  0.00000000  0.57828400  1.0
  S  S7  1  0.33333300  0.66666700  0.53096300  1.0
  S  S8  1  0.33333300  0.66666700  0.62565700  1.0

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